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fix_ehex.h
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Thu, Nov 14, 14:22

fix_ehex.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(ehex,FixEHEX)
#else
#ifndef LMP_FIX_EHEX_H
#define LMP_FIX_EHEX_H
#include "fix.h"
#include "fix_shake.h"
#include "region.h"
#define EHEX_DEBUG 0
namespace LAMMPS_NS {
class FixEHEX : public Fix {
public:
FixEHEX(class LAMMPS *, int, char **);
~FixEHEX();
int setmask();
void init();
void end_of_step();
void rescale();
double compute_scalar();
double memory_usage();
void update_scalingmask();
void com_properties(double *, double *, double *, double*, double *, double*);
bool rescale_atom(int i, Region*region);
virtual void grow_arrays(int nmax);
bool check_cluster(int *shake_atom, int n, Region * region);
private:
int iregion;
double heat_input;
double masstotal;
double scale;
char *idregion;
int me;
double ** x; // coordinates
double ** f; // forces
double ** v; // velocities
double * mass; // masses
double * rmass; // reduced masses
int * type; // atom types
int nlocal; // number of local atoms
FixShake * fshake; // pointer to fix_shake/fix_rattle
int constraints; // constraints (0/1)
int cluster; // rescaling entire clusters (0/1)
int hex; // HEX mode (0/1)
bool * scalingmask; // scalingmask[i] determines whether
// the velocity of atom i is to be rescaled
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal fix ehex command: wrong number of parameters
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Illegal fix ehex command: integer value expected
Self-explanatory. Check the value for nevery.
E: Region ID for fix ehex does not exist
Self-explanatory.
E: You can only use the keyword 'com' together with the keyword 'constrain' .
Self-explanatory.
E: Illegal fix ehex keyword
Self-explanatory.
E: Fix ehex group has no atoms
Self-explanatory.
E: Multiple instances of fix shake/rattle detected (not supported yet)
You can only have one instance of fix rattle/shake at the moment.
E: Fix ehex was configured with keyword constrain, but shake/rattle was not defined
The option constrain requires either fix shake or fix rattle which is missing in the input script.
E: Fix heat kinetic energy went negative
This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
E: Fix heat kinetic energy of an atom went negative
This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
E: Internal error: shake_flag[m] has to be between 1 and 4 for m in nlist
Contact developers.
E: Fix ehex error mass of region is close to zero
Check your configuration.
*/

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